USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 496 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 THR OG1 : rot -160:sc= -0.106 USER MOD Set 1.2: A 37 GLN : amide:sc= 2.06 K(o=2,f=-5.5!) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -1.56 K(o=-0.95,f=-5.4!) USER MOD Set 2.2: A 48 GLN : amide:sc= 0.605 K(o=-0.95,f=-2.6) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 22 ASN : amide:sc= -2.6! X(o=-2.6!,f=-2.6) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.17! K(o=-3.2!,f=-0.36) USER MOD Single : A 33 ASN : amide:sc= -0.0681 X(o=-0.068,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0195 X(o=-0.02,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.484 X(o=-0.48,f=-0.65) USER MOD Single : A 46 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.17) USER MOD Single : A 54 LYS NZ :NH3+ 169:sc= -0.0148 (180deg=-0.148) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.11) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 145:sc= 0.724 (180deg=-0.223) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.054 -7.396 2.659 1.00 55.12 N ATOM 140 CA CYS A 9 11.124 -6.413 2.190 1.00 44.24 C ATOM 141 C CYS A 9 9.846 -6.468 2.966 1.00 31.50 C ATOM 142 O CYS A 9 9.378 -7.557 3.311 1.00 32.42 O ATOM 143 CB CYS A 9 10.816 -6.617 0.709 1.00 13.12 C ATOM 144 SG CYS A 9 12.204 -6.279 -0.408 1.00 42.43 S ATOM 0 HA CYS A 9 11.587 -5.437 2.331 1.00 44.24 H new ATOM 0 HB2 CYS A 9 10.489 -7.646 0.558 1.00 13.12 H new ATOM 0 HB3 CYS A 9 9.981 -5.973 0.434 1.00 13.12 H new ATOM 149 N PRO A 10 9.294 -5.297 3.314 1.00 51.34 N ATOM 150 CA PRO A 10 7.956 -5.194 3.906 1.00 74.32 C ATOM 151 C PRO A 10 6.915 -5.851 2.980 1.00 61.31 C ATOM 152 O PRO A 10 6.041 -6.605 3.434 1.00 62.32 O ATOM 153 CB PRO A 10 7.736 -3.673 3.998 1.00 44.51 C ATOM 154 CG PRO A 10 9.110 -3.116 4.103 1.00 22.01 C ATOM 155 CD PRO A 10 9.957 -3.980 3.217 1.00 22.44 C ATOM 0 HA PRO A 10 7.861 -5.695 4.869 1.00 74.32 H new ATOM 0 HB2 PRO A 10 7.217 -3.291 3.119 1.00 44.51 H new ATOM 0 HB3 PRO A 10 7.131 -3.409 4.865 1.00 44.51 H new ATOM 0 HG2 PRO A 10 9.138 -2.075 3.780 1.00 22.01 H new ATOM 0 HG3 PRO A 10 9.466 -3.140 5.133 1.00 22.01 H new ATOM 0 HD2 PRO A 10 9.976 -3.611 2.191 1.00 22.44 H new ATOM 0 HD3 PRO A 10 10.991 -4.021 3.561 1.00 22.44 H new ATOM 163 N CYS A 11 7.028 -5.568 1.688 1.00 24.43 N ATOM 164 CA CYS A 11 6.196 -6.196 0.682 1.00 52.01 C ATOM 165 C CYS A 11 6.954 -6.525 -0.597 1.00 23.32 C ATOM 166 O CYS A 11 7.899 -5.833 -0.989 1.00 13.32 O ATOM 167 CB CYS A 11 4.941 -5.364 0.349 1.00 13.11 C ATOM 168 SG CYS A 11 3.619 -5.437 1.607 1.00 22.20 S ATOM 0 H CYS A 11 7.699 -4.897 1.314 1.00 24.43 H new ATOM 0 HA CYS A 11 5.875 -7.136 1.131 1.00 52.01 H new ATOM 0 HB2 CYS A 11 5.237 -4.324 0.213 1.00 13.11 H new ATOM 0 HB3 CYS A 11 4.537 -5.707 -0.603 1.00 13.11 H new ATOM 173 N ARG A 12 6.538 -7.605 -1.210 1.00 21.22 N ATOM 174 CA ARG A 12 7.003 -8.047 -2.512 1.00 41.01 C ATOM 175 C ARG A 12 5.797 -8.243 -3.399 1.00 64.33 C ATOM 176 O ARG A 12 5.827 -7.974 -4.592 1.00 70.11 O ATOM 177 CB ARG A 12 7.771 -9.361 -2.406 1.00 52.35 C ATOM 178 CG ARG A 12 9.086 -9.269 -1.677 1.00 54.02 C ATOM 179 CD ARG A 12 9.733 -10.633 -1.576 1.00 22.05 C ATOM 180 NE ARG A 12 11.050 -10.570 -0.949 1.00 53.03 N ATOM 181 CZ ARG A 12 11.587 -11.537 -0.199 1.00 12.52 C ATOM 182 NH1 ARG A 12 10.879 -12.622 0.116 1.00 43.14 N ATOM 183 NH2 ARG A 12 12.832 -11.411 0.244 1.00 72.40 N ATOM 0 H ARG A 12 5.839 -8.228 -0.805 1.00 21.22 H new ATOM 0 HA ARG A 12 7.676 -7.296 -2.926 1.00 41.01 H new ATOM 0 HB2 ARG A 12 7.142 -10.093 -1.900 1.00 52.35 H new ATOM 0 HB3 ARG A 12 7.955 -9.740 -3.411 1.00 52.35 H new ATOM 0 HG2 ARG A 12 9.751 -8.582 -2.200 1.00 54.02 H new ATOM 0 HG3 ARG A 12 8.927 -8.861 -0.679 1.00 54.02 H new ATOM 0 HD2 ARG A 12 9.089 -11.298 -1.000 1.00 22.05 H new ATOM 0 HD3 ARG A 12 9.826 -11.064 -2.573 1.00 22.05 H new ATOM 0 HE ARG A 12 11.602 -9.724 -1.094 1.00 53.03 H new ATOM 0 HH11 ARG A 12 9.919 -12.719 -0.216 1.00 43.14 H new ATOM 0 HH12 ARG A 12 11.297 -13.355 0.689 1.00 43.14 H new ATOM 0 HH21 ARG A 12 13.374 -10.579 0.012 1.00 72.40 H new ATOM 0 HH22 ARG A 12 13.246 -12.146 0.817 1.00 72.40 H new ATOM 197 N PHE A 13 4.730 -8.702 -2.791 1.00 54.53 N ATOM 198 CA PHE A 13 3.482 -8.890 -3.465 1.00 72.15 C ATOM 199 C PHE A 13 2.611 -7.690 -3.174 1.00 24.35 C ATOM 200 O PHE A 13 2.467 -7.279 -2.018 1.00 35.43 O ATOM 201 CB PHE A 13 2.802 -10.181 -2.990 1.00 50.10 C ATOM 202 CG PHE A 13 3.589 -11.433 -3.283 1.00 21.54 C ATOM 203 CD1 PHE A 13 3.447 -12.086 -4.498 1.00 63.41 C ATOM 204 CD2 PHE A 13 4.465 -11.957 -2.345 1.00 13.15 C ATOM 205 CE1 PHE A 13 4.166 -13.234 -4.772 1.00 53.25 C ATOM 206 CE2 PHE A 13 5.187 -13.103 -2.613 1.00 1.32 C ATOM 207 CZ PHE A 13 5.035 -13.743 -3.828 1.00 71.33 C ATOM 0 H PHE A 13 4.710 -8.956 -1.803 1.00 54.53 H new ATOM 0 HA PHE A 13 3.645 -8.983 -4.539 1.00 72.15 H new ATOM 0 HB2 PHE A 13 2.631 -10.115 -1.916 1.00 50.10 H new ATOM 0 HB3 PHE A 13 1.824 -10.260 -3.464 1.00 50.10 H new ATOM 0 HD1 PHE A 13 2.767 -11.693 -5.239 1.00 63.41 H new ATOM 0 HD2 PHE A 13 4.584 -11.462 -1.392 1.00 13.15 H new ATOM 0 HE1 PHE A 13 4.048 -13.732 -5.723 1.00 53.25 H new ATOM 0 HE2 PHE A 13 5.869 -13.498 -1.875 1.00 1.32 H new ATOM 0 HZ PHE A 13 5.596 -14.641 -4.039 1.00 71.33 H new ATOM 217 N PHE A 14 2.068 -7.114 -4.198 1.00 64.14 N ATOM 218 CA PHE A 14 1.267 -5.922 -4.073 1.00 0.43 C ATOM 219 C PHE A 14 -0.025 -6.167 -4.801 1.00 65.20 C ATOM 220 O PHE A 14 -0.062 -6.978 -5.729 1.00 33.42 O ATOM 221 CB PHE A 14 1.967 -4.745 -4.743 1.00 43.21 C ATOM 222 CG PHE A 14 3.448 -4.632 -4.506 1.00 65.43 C ATOM 223 CD1 PHE A 14 3.956 -4.286 -3.279 1.00 62.45 C ATOM 224 CD2 PHE A 14 4.328 -4.868 -5.544 1.00 43.43 C ATOM 225 CE1 PHE A 14 5.313 -4.174 -3.082 1.00 55.33 C ATOM 226 CE2 PHE A 14 5.685 -4.761 -5.358 1.00 11.10 C ATOM 227 CZ PHE A 14 6.183 -4.414 -4.123 1.00 11.21 C ATOM 0 H PHE A 14 2.164 -7.454 -5.155 1.00 64.14 H new ATOM 0 HA PHE A 14 1.105 -5.695 -3.019 1.00 0.43 H new ATOM 0 HB2 PHE A 14 1.796 -4.811 -5.817 1.00 43.21 H new ATOM 0 HB3 PHE A 14 1.494 -3.825 -4.401 1.00 43.21 H new ATOM 0 HD1 PHE A 14 3.281 -4.099 -2.457 1.00 62.45 H new ATOM 0 HD2 PHE A 14 3.944 -5.141 -6.516 1.00 43.43 H new ATOM 0 HE1 PHE A 14 5.696 -3.898 -2.111 1.00 55.33 H new ATOM 0 HE2 PHE A 14 6.360 -4.949 -6.180 1.00 11.10 H new ATOM 0 HZ PHE A 14 7.249 -4.330 -3.971 1.00 11.21 H new ATOM 237 N GLU A 15 -1.067 -5.533 -4.380 1.00 1.41 N ATOM 238 CA GLU A 15 -2.348 -5.659 -5.032 1.00 34.02 C ATOM 239 C GLU A 15 -2.344 -4.977 -6.380 1.00 61.25 C ATOM 240 O GLU A 15 -1.892 -3.838 -6.523 1.00 33.43 O ATOM 241 CB GLU A 15 -3.481 -5.159 -4.149 1.00 11.33 C ATOM 242 CG GLU A 15 -3.969 -6.161 -3.107 1.00 23.44 C ATOM 243 CD GLU A 15 -2.874 -6.791 -2.266 1.00 3.31 C ATOM 244 OE1 GLU A 15 -2.145 -6.077 -1.569 1.00 30.33 O ATOM 245 OE2 GLU A 15 -2.730 -8.039 -2.320 1.00 25.41 O ATOM 0 H GLU A 15 -1.065 -4.909 -3.573 1.00 1.41 H new ATOM 0 HA GLU A 15 -2.526 -6.721 -5.203 1.00 34.02 H new ATOM 0 HB2 GLU A 15 -3.152 -4.255 -3.637 1.00 11.33 H new ATOM 0 HB3 GLU A 15 -4.321 -4.878 -4.784 1.00 11.33 H new ATOM 0 HG2 GLU A 15 -4.674 -5.659 -2.444 1.00 23.44 H new ATOM 0 HG3 GLU A 15 -4.518 -6.953 -3.615 1.00 23.44 H new ATOM 252 N SER A 16 -2.858 -5.681 -7.349 1.00 13.31 N ATOM 253 CA SER A 16 -2.837 -5.255 -8.732 1.00 24.25 C ATOM 254 C SER A 16 -4.102 -4.487 -9.134 1.00 72.12 C ATOM 255 O SER A 16 -4.212 -3.994 -10.255 1.00 53.21 O ATOM 256 CB SER A 16 -2.620 -6.480 -9.623 1.00 32.51 C ATOM 257 OG SER A 16 -3.554 -7.516 -9.299 1.00 41.03 O ATOM 0 H SER A 16 -3.312 -6.583 -7.204 1.00 13.31 H new ATOM 0 HA SER A 16 -2.013 -4.553 -8.863 1.00 24.25 H new ATOM 0 HB2 SER A 16 -2.731 -6.198 -10.670 1.00 32.51 H new ATOM 0 HB3 SER A 16 -1.602 -6.850 -9.499 1.00 32.51 H new ATOM 0 HG SER A 16 -3.400 -8.289 -9.881 1.00 41.03 H new ATOM 263 N HIS A 17 -5.043 -4.398 -8.228 1.00 61.25 N ATOM 264 CA HIS A 17 -6.269 -3.662 -8.452 1.00 32.35 C ATOM 265 C HIS A 17 -6.750 -3.157 -7.120 1.00 63.14 C ATOM 266 O HIS A 17 -7.158 -3.943 -6.275 1.00 1.43 O ATOM 267 CB HIS A 17 -7.347 -4.548 -9.102 1.00 64.54 C ATOM 268 CG HIS A 17 -8.621 -3.810 -9.398 1.00 22.02 C ATOM 269 ND1 HIS A 17 -9.705 -3.805 -8.553 1.00 61.02 N ATOM 270 CD2 HIS A 17 -8.966 -3.034 -10.447 1.00 30.13 C ATOM 271 CE1 HIS A 17 -10.650 -3.058 -9.066 1.00 2.33 C ATOM 272 NE2 HIS A 17 -10.231 -2.581 -10.210 1.00 41.21 N ATOM 0 H HIS A 17 -4.983 -4.835 -7.308 1.00 61.25 H new ATOM 0 HA HIS A 17 -6.078 -2.835 -9.136 1.00 32.35 H new ATOM 0 HB2 HIS A 17 -6.954 -4.967 -10.028 1.00 64.54 H new ATOM 0 HB3 HIS A 17 -7.566 -5.387 -8.441 1.00 64.54 H new ATOM 0 HD2 HIS A 17 -8.356 -2.813 -11.311 1.00 30.13 H new ATOM 0 HE1 HIS A 17 -11.615 -2.867 -8.619 1.00 2.33 H new ATOM 0 HE2 HIS A 17 -10.765 -1.968 -10.826 1.00 41.21 H new ATOM 281 N VAL A 18 -6.680 -1.870 -6.923 1.00 73.24 N ATOM 282 CA VAL A 18 -7.047 -1.277 -5.650 1.00 42.54 C ATOM 283 C VAL A 18 -7.993 -0.104 -5.910 1.00 41.13 C ATOM 284 O VAL A 18 -8.017 0.425 -7.021 1.00 64.33 O ATOM 285 CB VAL A 18 -5.779 -0.780 -4.881 1.00 44.22 C ATOM 286 CG1 VAL A 18 -6.124 -0.284 -3.480 1.00 42.44 C ATOM 287 CG2 VAL A 18 -4.724 -1.867 -4.798 1.00 42.33 C ATOM 0 H VAL A 18 -6.371 -1.201 -7.628 1.00 73.24 H new ATOM 0 HA VAL A 18 -7.541 -2.028 -5.033 1.00 42.54 H new ATOM 0 HB VAL A 18 -5.376 0.058 -5.450 1.00 44.22 H new ATOM 0 HG11 VAL A 18 -5.216 0.052 -2.979 1.00 42.44 H new ATOM 0 HG12 VAL A 18 -6.828 0.545 -3.551 1.00 42.44 H new ATOM 0 HG13 VAL A 18 -6.575 -1.095 -2.908 1.00 42.44 H new ATOM 0 HG21 VAL A 18 -3.855 -1.490 -4.258 1.00 42.33 H new ATOM 0 HG22 VAL A 18 -5.132 -2.730 -4.272 1.00 42.33 H new ATOM 0 HG23 VAL A 18 -4.426 -2.162 -5.804 1.00 42.33 H new ATOM 297 N ALA A 19 -8.767 0.290 -4.914 1.00 50.14 N ATOM 298 CA ALA A 19 -9.692 1.366 -5.073 1.00 32.32 C ATOM 299 C ALA A 19 -9.240 2.596 -4.290 1.00 75.43 C ATOM 300 O ALA A 19 -8.994 2.528 -3.079 1.00 53.32 O ATOM 301 CB ALA A 19 -11.072 0.926 -4.626 1.00 43.24 C ATOM 0 H ALA A 19 -8.763 -0.131 -3.985 1.00 50.14 H new ATOM 0 HA ALA A 19 -9.730 1.639 -6.128 1.00 32.32 H new ATOM 0 HB1 ALA A 19 -11.774 1.750 -4.749 1.00 43.24 H new ATOM 0 HB2 ALA A 19 -11.397 0.079 -5.230 1.00 43.24 H new ATOM 0 HB3 ALA A 19 -11.038 0.632 -3.577 1.00 43.24 H new ATOM 307 N ARG A 20 -9.156 3.717 -4.983 1.00 64.04 N ATOM 308 CA ARG A 20 -8.792 5.023 -4.404 1.00 13.42 C ATOM 309 C ARG A 20 -9.800 5.420 -3.326 1.00 43.34 C ATOM 310 O ARG A 20 -9.451 6.066 -2.340 1.00 5.14 O ATOM 311 CB ARG A 20 -8.760 6.058 -5.548 1.00 45.34 C ATOM 312 CG ARG A 20 -8.580 7.559 -5.206 1.00 51.25 C ATOM 313 CD ARG A 20 -7.265 7.917 -4.497 1.00 63.14 C ATOM 314 NE ARG A 20 -7.291 7.700 -3.047 1.00 45.22 N ATOM 315 CZ ARG A 20 -6.506 8.364 -2.185 1.00 43.21 C ATOM 316 NH1 ARG A 20 -5.616 9.249 -2.641 1.00 30.12 N ATOM 317 NH2 ARG A 20 -6.626 8.167 -0.873 1.00 30.40 N ATOM 0 H ARG A 20 -9.340 3.759 -5.985 1.00 64.04 H new ATOM 0 HA ARG A 20 -7.812 4.974 -3.930 1.00 13.42 H new ATOM 0 HB2 ARG A 20 -7.952 5.776 -6.223 1.00 45.34 H new ATOM 0 HB3 ARG A 20 -9.691 5.958 -6.107 1.00 45.34 H new ATOM 0 HG2 ARG A 20 -8.645 8.135 -6.129 1.00 51.25 H new ATOM 0 HG3 ARG A 20 -9.411 7.873 -4.575 1.00 51.25 H new ATOM 0 HD2 ARG A 20 -6.458 7.324 -4.928 1.00 63.14 H new ATOM 0 HD3 ARG A 20 -7.031 8.963 -4.693 1.00 63.14 H new ATOM 0 HE ARG A 20 -7.940 7.007 -2.674 1.00 45.22 H new ATOM 0 HH11 ARG A 20 -5.534 9.419 -3.643 1.00 30.12 H new ATOM 0 HH12 ARG A 20 -5.018 9.755 -1.987 1.00 30.12 H new ATOM 0 HH21 ARG A 20 -7.318 7.508 -0.518 1.00 30.40 H new ATOM 0 HH22 ARG A 20 -6.026 8.676 -0.224 1.00 30.40 H new ATOM 331 N ALA A 21 -11.026 5.001 -3.506 1.00 43.14 N ATOM 332 CA ALA A 21 -12.083 5.291 -2.566 1.00 54.13 C ATOM 333 C ALA A 21 -12.080 4.317 -1.389 1.00 62.34 C ATOM 334 O ALA A 21 -12.798 4.512 -0.411 1.00 71.11 O ATOM 335 CB ALA A 21 -13.425 5.260 -3.266 1.00 61.43 C ATOM 0 H ALA A 21 -11.322 4.448 -4.310 1.00 43.14 H new ATOM 0 HA ALA A 21 -11.906 6.290 -2.167 1.00 54.13 H new ATOM 0 HB1 ALA A 21 -14.215 5.480 -2.548 1.00 61.43 H new ATOM 0 HB2 ALA A 21 -13.438 6.006 -4.060 1.00 61.43 H new ATOM 0 HB3 ALA A 21 -13.589 4.271 -3.694 1.00 61.43 H new ATOM 341 N ASN A 22 -11.291 3.258 -1.478 1.00 50.20 N ATOM 342 CA ASN A 22 -11.254 2.288 -0.399 1.00 73.10 C ATOM 343 C ASN A 22 -10.007 2.465 0.440 1.00 2.51 C ATOM 344 O ASN A 22 -9.943 2.011 1.549 1.00 0.34 O ATOM 345 CB ASN A 22 -11.321 0.878 -0.943 1.00 54.35 C ATOM 346 CG ASN A 22 -11.484 -0.167 0.146 1.00 24.41 C ATOM 347 OD1 ASN A 22 -12.113 0.065 1.196 1.00 64.22 O ATOM 348 ND2 ASN A 22 -10.901 -1.292 -0.073 1.00 54.51 N ATOM 0 H ASN A 22 -10.680 3.052 -2.269 1.00 50.20 H new ATOM 0 HA ASN A 22 -12.125 2.457 0.234 1.00 73.10 H new ATOM 0 HB2 ASN A 22 -12.155 0.802 -1.640 1.00 54.35 H new ATOM 0 HB3 ASN A 22 -10.413 0.668 -1.508 1.00 54.35 H new ATOM 0 HD21 ASN A 22 -10.944 -2.033 0.626 1.00 54.51 H new ATOM 0 HD22 ASN A 22 -10.396 -1.443 -0.946 1.00 54.51 H new ATOM 355 N VAL A 23 -9.019 3.132 -0.087 1.00 65.01 N ATOM 356 CA VAL A 23 -7.826 3.358 0.656 1.00 11.13 C ATOM 357 C VAL A 23 -7.992 4.519 1.657 1.00 11.44 C ATOM 358 O VAL A 23 -8.193 5.680 1.267 1.00 71.21 O ATOM 359 CB VAL A 23 -6.603 3.553 -0.270 1.00 44.32 C ATOM 360 CG1 VAL A 23 -6.325 2.282 -1.038 1.00 42.22 C ATOM 361 CG2 VAL A 23 -6.795 4.705 -1.237 1.00 73.44 C ATOM 0 H VAL A 23 -9.022 3.526 -1.028 1.00 65.01 H new ATOM 0 HA VAL A 23 -7.633 2.460 1.244 1.00 11.13 H new ATOM 0 HB VAL A 23 -5.751 3.794 0.366 1.00 44.32 H new ATOM 0 HG11 VAL A 23 -5.462 2.430 -1.687 1.00 42.22 H new ATOM 0 HG12 VAL A 23 -6.118 1.472 -0.338 1.00 42.22 H new ATOM 0 HG13 VAL A 23 -7.194 2.025 -1.643 1.00 42.22 H new ATOM 0 HG21 VAL A 23 -5.910 4.803 -1.866 1.00 73.44 H new ATOM 0 HG22 VAL A 23 -7.666 4.513 -1.863 1.00 73.44 H new ATOM 0 HG23 VAL A 23 -6.946 5.628 -0.678 1.00 73.44 H new ATOM 371 N LYS A 24 -7.954 4.192 2.942 1.00 50.43 N ATOM 372 CA LYS A 24 -8.105 5.187 3.990 1.00 12.42 C ATOM 373 C LYS A 24 -6.824 5.970 4.159 1.00 5.12 C ATOM 374 O LYS A 24 -6.844 7.191 4.314 1.00 51.35 O ATOM 375 CB LYS A 24 -8.587 4.568 5.315 1.00 63.31 C ATOM 376 CG LYS A 24 -7.655 3.577 5.988 1.00 53.23 C ATOM 377 CD LYS A 24 -8.312 2.964 7.223 1.00 62.31 C ATOM 378 CE LYS A 24 -8.800 4.044 8.171 1.00 74.30 C ATOM 379 NZ LYS A 24 -9.387 3.501 9.407 1.00 31.13 N ATOM 0 H LYS A 24 -7.819 3.240 3.283 1.00 50.43 H new ATOM 0 HA LYS A 24 -8.886 5.882 3.683 1.00 12.42 H new ATOM 0 HB2 LYS A 24 -8.784 5.379 6.016 1.00 63.31 H new ATOM 0 HB3 LYS A 24 -9.538 4.068 5.130 1.00 63.31 H new ATOM 0 HG2 LYS A 24 -7.387 2.789 5.285 1.00 53.23 H new ATOM 0 HG3 LYS A 24 -6.730 4.078 6.274 1.00 53.23 H new ATOM 0 HD2 LYS A 24 -9.149 2.335 6.920 1.00 62.31 H new ATOM 0 HD3 LYS A 24 -7.599 2.319 7.737 1.00 62.31 H new ATOM 0 HE2 LYS A 24 -7.967 4.698 8.428 1.00 74.30 H new ATOM 0 HE3 LYS A 24 -9.543 4.658 7.662 1.00 74.30 H new ATOM 0 HZ1 LYS A 24 -9.702 4.284 10.015 1.00 31.13 H new ATOM 0 HZ2 LYS A 24 -10.200 2.898 9.169 1.00 31.13 H new ATOM 0 HZ3 LYS A 24 -8.674 2.937 9.911 1.00 31.13 H new ATOM 393 N HIS A 25 -5.711 5.273 4.109 1.00 54.43 N ATOM 394 CA HIS A 25 -4.439 5.927 4.114 1.00 10.14 C ATOM 395 C HIS A 25 -3.615 5.349 3.008 1.00 14.11 C ATOM 396 O HIS A 25 -3.588 4.124 2.832 1.00 25.02 O ATOM 397 CB HIS A 25 -3.673 5.912 5.509 1.00 74.42 C ATOM 398 CG HIS A 25 -3.051 4.633 6.041 1.00 40.32 C ATOM 399 ND1 HIS A 25 -2.321 4.613 7.203 1.00 11.10 N ATOM 400 CD2 HIS A 25 -2.995 3.384 5.569 1.00 3.14 C ATOM 401 CE1 HIS A 25 -1.848 3.415 7.411 1.00 31.42 C ATOM 402 NE2 HIS A 25 -2.241 2.643 6.441 1.00 30.12 N ATOM 0 H HIS A 25 -5.670 4.255 4.065 1.00 54.43 H new ATOM 0 HA HIS A 25 -4.617 6.989 3.948 1.00 10.14 H new ATOM 0 HB2 HIS A 25 -2.876 6.653 5.445 1.00 74.42 H new ATOM 0 HB3 HIS A 25 -4.376 6.264 6.264 1.00 74.42 H new ATOM 0 HD2 HIS A 25 -3.460 3.024 4.663 1.00 3.14 H new ATOM 0 HE1 HIS A 25 -1.234 3.115 8.247 1.00 31.42 H new ATOM 0 HE2 HIS A 25 -2.024 1.651 6.345 1.00 30.12 H new ATOM 411 N LEU A 26 -3.015 6.184 2.239 1.00 75.33 N ATOM 412 CA LEU A 26 -2.160 5.731 1.197 1.00 64.34 C ATOM 413 C LEU A 26 -0.773 6.132 1.642 1.00 64.30 C ATOM 414 O LEU A 26 -0.546 7.289 1.994 1.00 74.44 O ATOM 415 CB LEU A 26 -2.582 6.417 -0.137 1.00 42.22 C ATOM 416 CG LEU A 26 -2.034 5.845 -1.472 1.00 5.04 C ATOM 417 CD1 LEU A 26 -0.538 5.985 -1.600 1.00 11.52 C ATOM 418 CD2 LEU A 26 -2.437 4.397 -1.629 1.00 4.31 C ATOM 0 H LEU A 26 -3.101 7.198 2.312 1.00 75.33 H new ATOM 0 HA LEU A 26 -2.208 4.657 1.017 1.00 64.34 H new ATOM 0 HB2 LEU A 26 -3.671 6.396 -0.190 1.00 42.22 H new ATOM 0 HB3 LEU A 26 -2.285 7.464 -0.079 1.00 42.22 H new ATOM 0 HG LEU A 26 -2.478 6.437 -2.272 1.00 5.04 H new ATOM 0 HD11 LEU A 26 -0.214 5.567 -2.553 1.00 11.52 H new ATOM 0 HD12 LEU A 26 -0.266 7.040 -1.554 1.00 11.52 H new ATOM 0 HD13 LEU A 26 -0.051 5.449 -0.785 1.00 11.52 H new ATOM 0 HD21 LEU A 26 -2.045 4.010 -2.570 1.00 4.31 H new ATOM 0 HD22 LEU A 26 -2.033 3.815 -0.801 1.00 4.31 H new ATOM 0 HD23 LEU A 26 -3.524 4.320 -1.630 1.00 4.31 H new ATOM 430 N LYS A 27 0.130 5.211 1.648 1.00 4.21 N ATOM 431 CA LYS A 27 1.435 5.475 2.164 1.00 71.43 C ATOM 432 C LYS A 27 2.444 4.809 1.264 1.00 74.32 C ATOM 433 O LYS A 27 2.365 3.632 1.025 1.00 14.14 O ATOM 434 CB LYS A 27 1.519 4.853 3.574 1.00 74.01 C ATOM 435 CG LYS A 27 2.695 5.320 4.416 1.00 13.11 C ATOM 436 CD LYS A 27 2.561 6.801 4.772 1.00 64.04 C ATOM 437 CE LYS A 27 1.263 7.072 5.544 1.00 30.04 C ATOM 438 NZ LYS A 27 1.115 8.496 5.915 1.00 4.23 N ATOM 0 H LYS A 27 -0.010 4.263 1.300 1.00 4.21 H new ATOM 0 HA LYS A 27 1.633 6.546 2.211 1.00 71.43 H new ATOM 0 HB2 LYS A 27 0.597 5.079 4.109 1.00 74.01 H new ATOM 0 HB3 LYS A 27 1.572 3.769 3.473 1.00 74.01 H new ATOM 0 HG2 LYS A 27 2.752 4.727 5.329 1.00 13.11 H new ATOM 0 HG3 LYS A 27 3.625 5.156 3.871 1.00 13.11 H new ATOM 0 HD2 LYS A 27 3.416 7.112 5.373 1.00 64.04 H new ATOM 0 HD3 LYS A 27 2.577 7.399 3.861 1.00 64.04 H new ATOM 0 HE2 LYS A 27 0.411 6.767 4.936 1.00 30.04 H new ATOM 0 HE3 LYS A 27 1.245 6.461 6.446 1.00 30.04 H new ATOM 0 HZ1 LYS A 27 0.224 8.629 6.434 1.00 4.23 H new ATOM 0 HZ2 LYS A 27 1.913 8.782 6.518 1.00 4.23 H new ATOM 0 HZ3 LYS A 27 1.104 9.080 5.054 1.00 4.23 H new ATOM 452 N ILE A 28 3.370 5.536 0.759 1.00 62.25 N ATOM 453 CA ILE A 28 4.357 4.921 -0.079 1.00 51.21 C ATOM 454 C ILE A 28 5.641 4.727 0.697 1.00 21.32 C ATOM 455 O ILE A 28 6.252 5.691 1.171 1.00 21.23 O ATOM 456 CB ILE A 28 4.593 5.699 -1.392 1.00 54.54 C ATOM 457 CG1 ILE A 28 3.269 5.813 -2.167 1.00 42.22 C ATOM 458 CG2 ILE A 28 5.634 4.987 -2.240 1.00 42.54 C ATOM 459 CD1 ILE A 28 3.376 6.493 -3.511 1.00 33.21 C ATOM 0 H ILE A 28 3.475 6.541 0.901 1.00 62.25 H new ATOM 0 HA ILE A 28 3.977 3.944 -0.379 1.00 51.21 H new ATOM 0 HB ILE A 28 4.959 6.699 -1.157 1.00 54.54 H new ATOM 0 HG12 ILE A 28 2.863 4.812 -2.314 1.00 42.22 H new ATOM 0 HG13 ILE A 28 2.552 6.361 -1.555 1.00 42.22 H new ATOM 0 HG21 ILE A 28 5.793 5.543 -3.164 1.00 42.54 H new ATOM 0 HG22 ILE A 28 6.572 4.924 -1.688 1.00 42.54 H new ATOM 0 HG23 ILE A 28 5.285 3.982 -2.477 1.00 42.54 H new ATOM 0 HD11 ILE A 28 2.393 6.526 -3.981 1.00 33.21 H new ATOM 0 HD12 ILE A 28 3.748 7.509 -3.376 1.00 33.21 H new ATOM 0 HD13 ILE A 28 4.064 5.936 -4.147 1.00 33.21 H new ATOM 471 N LEU A 29 6.049 3.492 0.824 1.00 30.41 N ATOM 472 CA LEU A 29 7.189 3.152 1.617 1.00 25.24 C ATOM 473 C LEU A 29 8.428 3.042 0.763 1.00 32.44 C ATOM 474 O LEU A 29 8.553 2.154 -0.087 1.00 34.35 O ATOM 475 CB LEU A 29 6.941 1.859 2.405 1.00 63.33 C ATOM 476 CG LEU A 29 8.081 1.395 3.311 1.00 4.23 C ATOM 477 CD1 LEU A 29 8.519 2.529 4.226 1.00 54.24 C ATOM 478 CD2 LEU A 29 7.623 0.211 4.137 1.00 75.15 C ATOM 0 H LEU A 29 5.595 2.695 0.377 1.00 30.41 H new ATOM 0 HA LEU A 29 7.352 3.955 2.336 1.00 25.24 H new ATOM 0 HB2 LEU A 29 6.050 1.996 3.018 1.00 63.33 H new ATOM 0 HB3 LEU A 29 6.720 1.062 1.695 1.00 63.33 H new ATOM 0 HG LEU A 29 8.929 1.097 2.694 1.00 4.23 H new ATOM 0 HD11 LEU A 29 9.332 2.186 4.867 1.00 54.24 H new ATOM 0 HD12 LEU A 29 8.862 3.371 3.624 1.00 54.24 H new ATOM 0 HD13 LEU A 29 7.678 2.844 4.844 1.00 54.24 H new ATOM 0 HD21 LEU A 29 8.437 -0.119 4.783 1.00 75.15 H new ATOM 0 HD22 LEU A 29 6.770 0.503 4.749 1.00 75.15 H new ATOM 0 HD23 LEU A 29 7.332 -0.604 3.474 1.00 75.15 H new ATOM 490 N ASN A 30 9.342 3.938 0.986 1.00 43.24 N ATOM 491 CA ASN A 30 10.573 3.939 0.244 1.00 45.35 C ATOM 492 C ASN A 30 11.534 3.139 1.044 1.00 53.22 C ATOM 493 O ASN A 30 11.915 3.545 2.140 1.00 14.44 O ATOM 494 CB ASN A 30 11.128 5.376 0.038 1.00 43.50 C ATOM 495 CG ASN A 30 10.189 6.340 -0.703 1.00 51.40 C ATOM 496 OD1 ASN A 30 10.644 7.222 -1.442 1.00 41.43 O ATOM 497 ND2 ASN A 30 8.897 6.209 -0.495 1.00 70.31 N ATOM 0 H ASN A 30 9.260 4.682 1.679 1.00 43.24 H new ATOM 0 HA ASN A 30 10.413 3.524 -0.751 1.00 45.35 H new ATOM 0 HB2 ASN A 30 11.362 5.801 1.014 1.00 43.50 H new ATOM 0 HB3 ASN A 30 12.065 5.311 -0.515 1.00 43.50 H new ATOM 0 HD21 ASN A 30 8.240 6.844 -0.948 1.00 70.31 H new ATOM 0 HD22 ASN A 30 8.552 5.472 0.120 1.00 70.31 H new ATOM 504 N THR A 31 11.904 1.992 0.559 1.00 24.13 N ATOM 505 CA THR A 31 12.729 1.160 1.315 1.00 53.45 C ATOM 506 C THR A 31 14.128 1.190 0.713 1.00 61.04 C ATOM 507 O THR A 31 14.281 0.947 -0.461 1.00 63.51 O ATOM 508 CB THR A 31 12.132 -0.227 1.257 1.00 55.04 C ATOM 509 OG1 THR A 31 10.736 -0.128 1.558 1.00 62.42 O ATOM 510 CG2 THR A 31 12.760 -1.137 2.262 1.00 25.13 C ATOM 0 H THR A 31 11.638 1.630 -0.357 1.00 24.13 H new ATOM 0 HA THR A 31 12.802 1.481 2.354 1.00 53.45 H new ATOM 0 HB THR A 31 12.305 -0.636 0.261 1.00 55.04 H new ATOM 0 HG1 THR A 31 10.398 -1.005 1.837 1.00 62.42 H new ATOM 0 HG21 THR A 31 12.306 -2.125 2.192 1.00 25.13 H new ATOM 0 HG22 THR A 31 13.829 -1.214 2.065 1.00 25.13 H new ATOM 0 HG23 THR A 31 12.603 -0.736 3.264 1.00 25.13 H new ATOM 518 N PRO A 32 15.154 1.519 1.500 1.00 64.11 N ATOM 519 CA PRO A 32 16.530 1.629 0.995 1.00 52.05 C ATOM 520 C PRO A 32 17.128 0.283 0.559 1.00 31.24 C ATOM 521 O PRO A 32 17.992 0.232 -0.317 1.00 2.40 O ATOM 522 CB PRO A 32 17.304 2.204 2.186 1.00 12.22 C ATOM 523 CG PRO A 32 16.499 1.833 3.381 1.00 11.44 C ATOM 524 CD PRO A 32 15.067 1.850 2.938 1.00 64.42 C ATOM 0 HA PRO A 32 16.575 2.246 0.098 1.00 52.05 H new ATOM 0 HB2 PRO A 32 18.310 1.787 2.242 1.00 12.22 H new ATOM 0 HB3 PRO A 32 17.412 3.285 2.102 1.00 12.22 H new ATOM 0 HG2 PRO A 32 16.781 0.847 3.750 1.00 11.44 H new ATOM 0 HG3 PRO A 32 16.663 2.538 4.196 1.00 11.44 H new ATOM 0 HD2 PRO A 32 14.468 1.121 3.483 1.00 64.42 H new ATOM 0 HD3 PRO A 32 14.607 2.825 3.100 1.00 64.42 H new ATOM 532 N ASN A 33 16.656 -0.796 1.166 1.00 43.11 N ATOM 533 CA ASN A 33 17.171 -2.134 0.862 1.00 10.14 C ATOM 534 C ASN A 33 16.143 -2.956 0.100 1.00 30.35 C ATOM 535 O ASN A 33 16.271 -4.178 -0.046 1.00 3.34 O ATOM 536 CB ASN A 33 17.592 -2.864 2.144 1.00 73.55 C ATOM 537 CG ASN A 33 18.717 -2.161 2.888 1.00 33.32 C ATOM 538 OD1 ASN A 33 19.896 -2.402 2.633 1.00 43.04 O ATOM 539 ND2 ASN A 33 18.366 -1.314 3.817 1.00 4.21 N ATOM 0 H ASN A 33 15.919 -0.777 1.871 1.00 43.11 H new ATOM 0 HA ASN A 33 18.050 -2.013 0.229 1.00 10.14 H new ATOM 0 HB2 ASN A 33 16.729 -2.955 2.804 1.00 73.55 H new ATOM 0 HB3 ASN A 33 17.908 -3.876 1.892 1.00 73.55 H new ATOM 0 HD21 ASN A 33 19.080 -0.827 4.359 1.00 4.21 H new ATOM 0 HD22 ASN A 33 17.378 -1.139 4.001 1.00 4.21 H new ATOM 546 N CYS A 34 15.128 -2.292 -0.374 1.00 52.15 N ATOM 547 CA CYS A 34 14.096 -2.922 -1.152 1.00 70.12 C ATOM 548 C CYS A 34 13.730 -1.982 -2.269 1.00 21.22 C ATOM 549 O CYS A 34 14.290 -0.901 -2.368 1.00 12.51 O ATOM 550 CB CYS A 34 12.855 -3.299 -0.319 1.00 51.04 C ATOM 551 SG CYS A 34 11.722 -4.461 -1.168 1.00 1.22 S ATOM 0 H CYS A 34 14.991 -1.291 -0.231 1.00 52.15 H new ATOM 0 HA CYS A 34 14.477 -3.865 -1.543 1.00 70.12 H new ATOM 0 HB2 CYS A 34 13.181 -3.745 0.621 1.00 51.04 H new ATOM 0 HB3 CYS A 34 12.308 -2.391 -0.068 1.00 51.04 H new ATOM 556 N ALA A 35 12.859 -2.391 -3.118 1.00 1.10 N ATOM 557 CA ALA A 35 12.404 -1.549 -4.179 1.00 51.20 C ATOM 558 C ALA A 35 11.332 -0.624 -3.638 1.00 21.43 C ATOM 559 O ALA A 35 11.005 -0.660 -2.427 1.00 41.21 O ATOM 560 CB ALA A 35 11.867 -2.383 -5.324 1.00 24.23 C ATOM 0 H ALA A 35 12.437 -3.319 -3.102 1.00 1.10 H new ATOM 0 HA ALA A 35 13.235 -0.957 -4.563 1.00 51.20 H new ATOM 0 HB1 ALA A 35 11.525 -1.726 -6.123 1.00 24.23 H new ATOM 0 HB2 ALA A 35 12.656 -3.033 -5.702 1.00 24.23 H new ATOM 0 HB3 ALA A 35 11.033 -2.991 -4.972 1.00 24.23 H new ATOM 566 N LEU A 36 10.787 0.189 -4.483 1.00 4.34 N ATOM 567 CA LEU A 36 9.772 1.085 -4.059 1.00 51.24 C ATOM 568 C LEU A 36 8.447 0.345 -3.962 1.00 0.02 C ATOM 569 O LEU A 36 7.981 -0.263 -4.942 1.00 30.55 O ATOM 570 CB LEU A 36 9.713 2.324 -4.988 1.00 43.11 C ATOM 571 CG LEU A 36 8.766 3.471 -4.576 1.00 44.00 C ATOM 572 CD1 LEU A 36 7.300 3.117 -4.809 1.00 32.12 C ATOM 573 CD2 LEU A 36 8.995 3.798 -3.108 1.00 1.53 C ATOM 0 H LEU A 36 11.031 0.248 -5.472 1.00 4.34 H new ATOM 0 HA LEU A 36 10.003 1.465 -3.064 1.00 51.24 H new ATOM 0 HB2 LEU A 36 10.720 2.732 -5.072 1.00 43.11 H new ATOM 0 HB3 LEU A 36 9.422 1.987 -5.983 1.00 43.11 H new ATOM 0 HG LEU A 36 8.990 4.338 -5.198 1.00 44.00 H new ATOM 0 HD11 LEU A 36 6.671 3.954 -4.505 1.00 32.12 H new ATOM 0 HD12 LEU A 36 7.140 2.908 -5.867 1.00 32.12 H new ATOM 0 HD13 LEU A 36 7.041 2.236 -4.222 1.00 32.12 H new ATOM 0 HD21 LEU A 36 8.330 4.608 -2.808 1.00 1.53 H new ATOM 0 HD22 LEU A 36 8.789 2.916 -2.502 1.00 1.53 H new ATOM 0 HD23 LEU A 36 10.030 4.105 -2.961 1.00 1.53 H new ATOM 585 N GLN A 37 7.865 0.381 -2.783 1.00 61.15 N ATOM 586 CA GLN A 37 6.604 -0.274 -2.532 1.00 60.20 C ATOM 587 C GLN A 37 5.586 0.681 -1.925 1.00 45.13 C ATOM 588 O GLN A 37 5.932 1.605 -1.197 1.00 21.23 O ATOM 589 CB GLN A 37 6.861 -1.465 -1.647 1.00 54.22 C ATOM 590 CG GLN A 37 7.587 -1.116 -0.378 1.00 4.54 C ATOM 591 CD GLN A 37 8.465 -2.213 0.042 1.00 21.41 C ATOM 592 OE1 GLN A 37 8.087 -3.105 0.790 1.00 41.55 O ATOM 593 NE2 GLN A 37 9.646 -2.173 -0.463 1.00 55.14 N ATOM 0 H GLN A 37 8.254 0.865 -1.974 1.00 61.15 H new ATOM 0 HA GLN A 37 6.169 -0.610 -3.473 1.00 60.20 H new ATOM 0 HB2 GLN A 37 5.910 -1.935 -1.396 1.00 54.22 H new ATOM 0 HB3 GLN A 37 7.444 -2.201 -2.200 1.00 54.22 H new ATOM 0 HG2 GLN A 37 8.176 -0.211 -0.528 1.00 4.54 H new ATOM 0 HG3 GLN A 37 6.866 -0.900 0.410 1.00 4.54 H new ATOM 0 HE21 GLN A 37 9.910 -1.406 -1.082 1.00 55.14 H new ATOM 0 HE22 GLN A 37 10.319 -2.908 -0.245 1.00 55.14 H new ATOM 602 N ILE A 38 4.350 0.467 -2.247 1.00 53.01 N ATOM 603 CA ILE A 38 3.271 1.301 -1.776 1.00 72.34 C ATOM 604 C ILE A 38 2.454 0.503 -0.770 1.00 10.14 C ATOM 605 O ILE A 38 2.292 -0.688 -0.936 1.00 44.42 O ATOM 606 CB ILE A 38 2.374 1.713 -2.964 1.00 71.20 C ATOM 607 CG1 ILE A 38 3.208 2.415 -4.043 1.00 73.21 C ATOM 608 CG2 ILE A 38 1.210 2.600 -2.509 1.00 13.31 C ATOM 609 CD1 ILE A 38 2.434 2.736 -5.295 1.00 52.21 C ATOM 0 H ILE A 38 4.050 -0.298 -2.851 1.00 53.01 H new ATOM 0 HA ILE A 38 3.669 2.201 -1.308 1.00 72.34 H new ATOM 0 HB ILE A 38 1.944 0.807 -3.391 1.00 71.20 H new ATOM 0 HG12 ILE A 38 3.615 3.339 -3.631 1.00 73.21 H new ATOM 0 HG13 ILE A 38 4.056 1.782 -4.303 1.00 73.21 H new ATOM 0 HG21 ILE A 38 0.600 2.871 -3.371 1.00 13.31 H new ATOM 0 HG22 ILE A 38 0.599 2.057 -1.788 1.00 13.31 H new ATOM 0 HG23 ILE A 38 1.602 3.504 -2.044 1.00 13.31 H new ATOM 0 HD11 ILE A 38 3.090 3.231 -6.011 1.00 52.21 H new ATOM 0 HD12 ILE A 38 2.050 1.814 -5.732 1.00 52.21 H new ATOM 0 HD13 ILE A 38 1.602 3.395 -5.049 1.00 52.21 H new ATOM 621 N VAL A 39 1.989 1.144 0.273 1.00 33.14 N ATOM 622 CA VAL A 39 1.180 0.501 1.311 1.00 21.12 C ATOM 623 C VAL A 39 -0.132 1.289 1.501 1.00 0.43 C ATOM 624 O VAL A 39 -0.134 2.513 1.477 1.00 51.33 O ATOM 625 CB VAL A 39 1.947 0.453 2.674 1.00 1.35 C ATOM 626 CG1 VAL A 39 1.124 -0.235 3.756 1.00 13.31 C ATOM 627 CG2 VAL A 39 3.300 -0.233 2.521 1.00 14.53 C ATOM 0 H VAL A 39 2.156 2.137 0.439 1.00 33.14 H new ATOM 0 HA VAL A 39 0.967 -0.520 0.994 1.00 21.12 H new ATOM 0 HB VAL A 39 2.116 1.484 2.983 1.00 1.35 H new ATOM 0 HG11 VAL A 39 1.688 -0.250 4.688 1.00 13.31 H new ATOM 0 HG12 VAL A 39 0.191 0.309 3.905 1.00 13.31 H new ATOM 0 HG13 VAL A 39 0.902 -1.257 3.450 1.00 13.31 H new ATOM 0 HG21 VAL A 39 3.810 -0.251 3.484 1.00 14.53 H new ATOM 0 HG22 VAL A 39 3.153 -1.254 2.169 1.00 14.53 H new ATOM 0 HG23 VAL A 39 3.906 0.315 1.800 1.00 14.53 H new ATOM 637 N ALA A 40 -1.230 0.604 1.651 1.00 12.03 N ATOM 638 CA ALA A 40 -2.502 1.260 1.864 1.00 54.01 C ATOM 639 C ALA A 40 -3.361 0.462 2.800 1.00 12.31 C ATOM 640 O ALA A 40 -3.221 -0.743 2.889 1.00 75.01 O ATOM 641 CB ALA A 40 -3.220 1.453 0.559 1.00 13.11 C ATOM 0 H ALA A 40 -1.276 -0.415 1.631 1.00 12.03 H new ATOM 0 HA ALA A 40 -2.307 2.235 2.310 1.00 54.01 H new ATOM 0 HB1 ALA A 40 -4.175 1.948 0.739 1.00 13.11 H new ATOM 0 HB2 ALA A 40 -2.611 2.068 -0.104 1.00 13.11 H new ATOM 0 HB3 ALA A 40 -3.396 0.483 0.094 1.00 13.11 H new ATOM 647 N ARG A 41 -4.252 1.121 3.499 1.00 22.33 N ATOM 648 CA ARG A 41 -5.162 0.412 4.367 1.00 4.43 C ATOM 649 C ARG A 41 -6.548 0.679 3.891 1.00 3.30 C ATOM 650 O ARG A 41 -6.876 1.809 3.556 1.00 54.31 O ATOM 651 CB ARG A 41 -4.987 0.786 5.848 1.00 10.13 C ATOM 652 CG ARG A 41 -5.648 -0.200 6.795 1.00 34.22 C ATOM 653 CD ARG A 41 -5.012 -0.185 8.182 1.00 71.03 C ATOM 654 NE ARG A 41 -5.122 1.087 8.887 1.00 72.42 N ATOM 655 CZ ARG A 41 -4.365 1.428 9.938 1.00 3.34 C ATOM 656 NH1 ARG A 41 -3.360 0.643 10.321 1.00 31.14 N ATOM 657 NH2 ARG A 41 -4.615 2.544 10.595 1.00 13.10 N ATOM 0 H ARG A 41 -4.367 2.134 3.486 1.00 22.33 H new ATOM 0 HA ARG A 41 -4.944 -0.655 4.317 1.00 4.43 H new ATOM 0 HB2 ARG A 41 -3.923 0.844 6.078 1.00 10.13 H new ATOM 0 HB3 ARG A 41 -5.404 1.779 6.017 1.00 10.13 H new ATOM 0 HG2 ARG A 41 -6.708 0.037 6.881 1.00 34.22 H new ATOM 0 HG3 ARG A 41 -5.579 -1.204 6.377 1.00 34.22 H new ATOM 0 HD2 ARG A 41 -5.476 -0.963 8.788 1.00 71.03 H new ATOM 0 HD3 ARG A 41 -3.957 -0.442 8.086 1.00 71.03 H new ATOM 0 HE ARG A 41 -5.818 1.758 8.560 1.00 72.42 H new ATOM 0 HH11 ARG A 41 -3.165 -0.220 9.814 1.00 31.14 H new ATOM 0 HH12 ARG A 41 -2.785 0.905 11.122 1.00 31.14 H new ATOM 0 HH21 ARG A 41 -5.384 3.147 10.303 1.00 13.10 H new ATOM 0 HH22 ARG A 41 -4.039 2.804 11.396 1.00 13.10 H new ATOM 671 N LEU A 42 -7.336 -0.338 3.834 1.00 64.14 N ATOM 672 CA LEU A 42 -8.662 -0.248 3.292 1.00 54.42 C ATOM 673 C LEU A 42 -9.652 0.265 4.337 1.00 32.33 C ATOM 674 O LEU A 42 -9.542 -0.061 5.501 1.00 63.50 O ATOM 675 CB LEU A 42 -9.077 -1.625 2.767 1.00 13.22 C ATOM 676 CG LEU A 42 -8.090 -2.278 1.782 1.00 25.14 C ATOM 677 CD1 LEU A 42 -8.611 -3.605 1.282 1.00 3.24 C ATOM 678 CD2 LEU A 42 -7.746 -1.347 0.623 1.00 1.55 C ATOM 0 H LEU A 42 -7.082 -1.269 4.164 1.00 64.14 H new ATOM 0 HA LEU A 42 -8.668 0.468 2.470 1.00 54.42 H new ATOM 0 HB2 LEU A 42 -9.213 -2.294 3.617 1.00 13.22 H new ATOM 0 HB3 LEU A 42 -10.046 -1.532 2.277 1.00 13.22 H new ATOM 0 HG LEU A 42 -7.167 -2.467 2.329 1.00 25.14 H new ATOM 0 HD11 LEU A 42 -7.891 -4.040 0.589 1.00 3.24 H new ATOM 0 HD12 LEU A 42 -8.756 -4.280 2.125 1.00 3.24 H new ATOM 0 HD13 LEU A 42 -9.562 -3.453 0.771 1.00 3.24 H new ATOM 0 HD21 LEU A 42 -7.047 -1.845 -0.049 1.00 1.55 H new ATOM 0 HD22 LEU A 42 -8.655 -1.093 0.078 1.00 1.55 H new ATOM 0 HD23 LEU A 42 -7.289 -0.436 1.011 1.00 1.55 H new ATOM 690 N LYS A 43 -10.583 1.079 3.902 1.00 22.25 N ATOM 691 CA LYS A 43 -11.611 1.648 4.748 1.00 5.31 C ATOM 692 C LYS A 43 -12.596 0.591 5.184 1.00 12.31 C ATOM 693 O LYS A 43 -12.799 0.361 6.373 1.00 43.15 O ATOM 694 CB LYS A 43 -12.368 2.738 3.977 1.00 34.21 C ATOM 695 CG LYS A 43 -11.529 3.933 3.575 1.00 43.04 C ATOM 696 CD LYS A 43 -12.317 4.953 2.778 1.00 32.14 C ATOM 697 CE LYS A 43 -13.470 5.510 3.585 1.00 0.20 C ATOM 698 NZ LYS A 43 -14.195 6.569 2.863 1.00 72.31 N ATOM 0 H LYS A 43 -10.651 1.373 2.928 1.00 22.25 H new ATOM 0 HA LYS A 43 -11.129 2.071 5.629 1.00 5.31 H new ATOM 0 HB2 LYS A 43 -12.798 2.295 3.078 1.00 34.21 H new ATOM 0 HB3 LYS A 43 -13.199 3.086 4.590 1.00 34.21 H new ATOM 0 HG2 LYS A 43 -11.127 4.408 4.470 1.00 43.04 H new ATOM 0 HG3 LYS A 43 -10.678 3.593 2.984 1.00 43.04 H new ATOM 0 HD2 LYS A 43 -11.659 5.766 2.472 1.00 32.14 H new ATOM 0 HD3 LYS A 43 -12.698 4.491 1.867 1.00 32.14 H new ATOM 0 HE2 LYS A 43 -14.160 4.704 3.833 1.00 0.20 H new ATOM 0 HE3 LYS A 43 -13.093 5.908 4.527 1.00 0.20 H new ATOM 0 HZ1 LYS A 43 -14.975 6.920 3.454 1.00 72.31 H new ATOM 0 HZ2 LYS A 43 -13.544 7.351 2.648 1.00 72.31 H new ATOM 0 HZ3 LYS A 43 -14.578 6.185 1.976 1.00 72.31 H new ATOM 712 N ASN A 44 -13.182 -0.065 4.218 1.00 14.31 N ATOM 713 CA ASN A 44 -14.228 -1.031 4.481 1.00 13.51 C ATOM 714 C ASN A 44 -13.675 -2.365 4.962 1.00 12.32 C ATOM 715 O ASN A 44 -14.251 -3.004 5.836 1.00 11.22 O ATOM 716 CB ASN A 44 -15.097 -1.213 3.220 1.00 23.53 C ATOM 717 CG ASN A 44 -16.173 -2.278 3.360 1.00 44.24 C ATOM 718 OD1 ASN A 44 -17.289 -2.000 3.802 1.00 24.12 O ATOM 719 ND2 ASN A 44 -15.862 -3.487 2.956 1.00 15.21 N ATOM 0 H ASN A 44 -12.953 0.050 3.231 1.00 14.31 H new ATOM 0 HA ASN A 44 -14.847 -0.643 5.290 1.00 13.51 H new ATOM 0 HB2 ASN A 44 -15.571 -0.262 2.977 1.00 23.53 H new ATOM 0 HB3 ASN A 44 -14.452 -1.471 2.380 1.00 23.53 H new ATOM 0 HD21 ASN A 44 -16.555 -4.234 3.002 1.00 15.21 H new ATOM 0 HD22 ASN A 44 -14.927 -3.680 2.596 1.00 15.21 H new ATOM 726 N ASN A 45 -12.557 -2.782 4.412 1.00 53.35 N ATOM 727 CA ASN A 45 -12.000 -4.081 4.772 1.00 73.12 C ATOM 728 C ASN A 45 -10.937 -3.971 5.884 1.00 32.33 C ATOM 729 O ASN A 45 -10.627 -4.948 6.550 1.00 63.32 O ATOM 730 CB ASN A 45 -11.471 -4.798 3.514 1.00 12.03 C ATOM 731 CG ASN A 45 -11.000 -6.224 3.751 1.00 51.25 C ATOM 732 OD1 ASN A 45 -11.464 -6.910 4.652 1.00 74.25 O ATOM 733 ND2 ASN A 45 -10.120 -6.692 2.911 1.00 40.41 N ATOM 0 H ASN A 45 -12.018 -2.256 3.724 1.00 53.35 H new ATOM 0 HA ASN A 45 -12.799 -4.692 5.192 1.00 73.12 H new ATOM 0 HB2 ASN A 45 -12.258 -4.810 2.760 1.00 12.03 H new ATOM 0 HB3 ASN A 45 -10.644 -4.219 3.102 1.00 12.03 H new ATOM 0 HD21 ASN A 45 -9.799 -7.656 2.994 1.00 40.41 H new ATOM 0 HD22 ASN A 45 -9.753 -6.094 2.171 1.00 40.41 H new ATOM 740 N ASN A 46 -10.377 -2.764 6.064 1.00 41.22 N ATOM 741 CA ASN A 46 -9.369 -2.452 7.142 1.00 73.45 C ATOM 742 C ASN A 46 -8.031 -3.181 6.946 1.00 35.41 C ATOM 743 O ASN A 46 -7.091 -2.967 7.696 1.00 45.51 O ATOM 744 CB ASN A 46 -9.982 -2.685 8.564 1.00 21.41 C ATOM 745 CG ASN A 46 -9.091 -2.251 9.738 1.00 62.02 C ATOM 746 OD1 ASN A 46 -9.137 -1.096 10.171 1.00 41.23 O ATOM 747 ND2 ASN A 46 -8.315 -3.162 10.280 1.00 13.31 N ATOM 0 H ASN A 46 -10.598 -1.961 5.475 1.00 41.22 H new ATOM 0 HA ASN A 46 -9.128 -1.392 7.058 1.00 73.45 H new ATOM 0 HB2 ASN A 46 -10.928 -2.146 8.628 1.00 21.41 H new ATOM 0 HB3 ASN A 46 -10.211 -3.745 8.675 1.00 21.41 H new ATOM 0 HD21 ASN A 46 -7.730 -2.923 11.080 1.00 13.31 H new ATOM 0 HD22 ASN A 46 -8.298 -4.109 9.901 1.00 13.31 H new ATOM 754 N ARG A 47 -7.923 -4.011 5.919 1.00 51.31 N ATOM 755 CA ARG A 47 -6.651 -4.666 5.658 1.00 50.44 C ATOM 756 C ARG A 47 -5.680 -3.682 5.142 1.00 62.20 C ATOM 757 O ARG A 47 -6.057 -2.680 4.533 1.00 72.20 O ATOM 758 CB ARG A 47 -6.722 -5.790 4.646 1.00 74.52 C ATOM 759 CG ARG A 47 -7.392 -7.058 5.082 1.00 11.20 C ATOM 760 CD ARG A 47 -7.304 -8.053 3.945 1.00 5.24 C ATOM 761 NE ARG A 47 -5.916 -8.460 3.626 1.00 35.41 N ATOM 762 CZ ARG A 47 -5.473 -8.803 2.386 1.00 52.12 C ATOM 763 NH1 ARG A 47 -6.296 -8.750 1.331 1.00 60.01 N ATOM 764 NH2 ARG A 47 -4.211 -9.187 2.210 1.00 72.22 N ATOM 0 H ARG A 47 -8.676 -4.242 5.271 1.00 51.31 H new ATOM 0 HA ARG A 47 -6.350 -5.094 6.615 1.00 50.44 H new ATOM 0 HB2 ARG A 47 -7.242 -5.418 3.763 1.00 74.52 H new ATOM 0 HB3 ARG A 47 -5.705 -6.033 4.338 1.00 74.52 H new ATOM 0 HG2 ARG A 47 -6.909 -7.456 5.974 1.00 11.20 H new ATOM 0 HG3 ARG A 47 -8.433 -6.868 5.342 1.00 11.20 H new ATOM 0 HD2 ARG A 47 -7.885 -8.939 4.202 1.00 5.24 H new ATOM 0 HD3 ARG A 47 -7.761 -7.619 3.056 1.00 5.24 H new ATOM 0 HE ARG A 47 -5.243 -8.485 4.392 1.00 35.41 H new ATOM 0 HH11 ARG A 47 -7.263 -8.451 1.453 1.00 60.01 H new ATOM 0 HH12 ARG A 47 -5.955 -9.009 0.405 1.00 60.01 H new ATOM 0 HH21 ARG A 47 -3.574 -9.225 3.006 1.00 72.22 H new ATOM 0 HH22 ARG A 47 -3.881 -9.444 1.280 1.00 72.22 H new ATOM 778 N GLN A 48 -4.465 -3.955 5.366 1.00 4.13 N ATOM 779 CA GLN A 48 -3.454 -3.154 4.884 1.00 71.10 C ATOM 780 C GLN A 48 -2.736 -3.932 3.838 1.00 61.33 C ATOM 781 O GLN A 48 -2.168 -4.992 4.102 1.00 31.24 O ATOM 782 CB GLN A 48 -2.541 -2.684 5.991 1.00 53.02 C ATOM 783 CG GLN A 48 -1.525 -1.747 5.507 1.00 11.21 C ATOM 784 CD GLN A 48 -0.795 -1.045 6.613 1.00 3.23 C ATOM 785 OE1 GLN A 48 -1.213 0.031 7.059 1.00 63.22 O ATOM 786 NE2 GLN A 48 0.286 -1.618 7.058 1.00 25.12 N ATOM 0 H GLN A 48 -4.148 -4.762 5.903 1.00 4.13 H new ATOM 0 HA GLN A 48 -3.860 -2.242 4.447 1.00 71.10 H new ATOM 0 HB2 GLN A 48 -3.134 -2.205 6.770 1.00 53.02 H new ATOM 0 HB3 GLN A 48 -2.052 -3.545 6.447 1.00 53.02 H new ATOM 0 HG2 GLN A 48 -0.806 -2.287 4.891 1.00 11.21 H new ATOM 0 HG3 GLN A 48 -2.000 -1.005 4.866 1.00 11.21 H new ATOM 0 HE21 GLN A 48 0.593 -2.506 6.660 1.00 25.12 H new ATOM 0 HE22 GLN A 48 0.825 -1.179 7.804 1.00 25.12 H new ATOM 795 N VAL A 49 -2.784 -3.430 2.673 1.00 44.44 N ATOM 796 CA VAL A 49 -2.266 -4.089 1.537 1.00 23.04 C ATOM 797 C VAL A 49 -1.145 -3.280 0.959 1.00 2.53 C ATOM 798 O VAL A 49 -0.916 -2.138 1.369 1.00 53.24 O ATOM 799 CB VAL A 49 -3.378 -4.300 0.462 1.00 24.22 C ATOM 800 CG1 VAL A 49 -4.495 -5.189 0.998 1.00 21.51 C ATOM 801 CG2 VAL A 49 -3.947 -2.963 -0.021 1.00 34.13 C ATOM 0 H VAL A 49 -3.197 -2.520 2.470 1.00 44.44 H new ATOM 0 HA VAL A 49 -1.894 -5.068 1.840 1.00 23.04 H new ATOM 0 HB VAL A 49 -2.917 -4.800 -0.390 1.00 24.22 H new ATOM 0 HG11 VAL A 49 -5.257 -5.320 0.229 1.00 21.51 H new ATOM 0 HG12 VAL A 49 -4.086 -6.161 1.273 1.00 21.51 H new ATOM 0 HG13 VAL A 49 -4.942 -4.722 1.876 1.00 21.51 H new ATOM 0 HG21 VAL A 49 -4.719 -3.145 -0.769 1.00 34.13 H new ATOM 0 HG22 VAL A 49 -4.379 -2.425 0.823 1.00 34.13 H new ATOM 0 HG23 VAL A 49 -3.149 -2.366 -0.461 1.00 34.13 H new ATOM 811 N CYS A 50 -0.452 -3.841 0.043 1.00 14.23 N ATOM 812 CA CYS A 50 0.573 -3.134 -0.627 1.00 53.21 C ATOM 813 C CYS A 50 0.159 -2.936 -2.045 1.00 40.30 C ATOM 814 O CYS A 50 -0.605 -3.706 -2.569 1.00 73.14 O ATOM 815 CB CYS A 50 1.948 -3.786 -0.459 1.00 22.02 C ATOM 816 SG CYS A 50 2.495 -3.778 1.311 1.00 53.22 S ATOM 0 H CYS A 50 -0.578 -4.805 -0.265 1.00 14.23 H new ATOM 0 HA CYS A 50 0.702 -2.152 -0.172 1.00 53.21 H new ATOM 0 HB2 CYS A 50 1.912 -4.812 -0.825 1.00 22.02 H new ATOM 0 HB3 CYS A 50 2.680 -3.256 -1.069 1.00 22.02 H new ATOM 821 N ILE A 51 0.624 -1.907 -2.647 1.00 70.23 N ATOM 822 CA ILE A 51 0.146 -1.512 -3.932 1.00 75.25 C ATOM 823 C ILE A 51 1.249 -1.441 -4.963 1.00 53.44 C ATOM 824 O ILE A 51 2.401 -1.088 -4.656 1.00 44.05 O ATOM 825 CB ILE A 51 -0.614 -0.165 -3.841 1.00 11.21 C ATOM 826 CG1 ILE A 51 -1.768 -0.305 -2.862 1.00 50.30 C ATOM 827 CG2 ILE A 51 -1.121 0.282 -5.194 1.00 5.01 C ATOM 828 CD1 ILE A 51 -2.659 0.911 -2.784 1.00 44.03 C ATOM 0 H ILE A 51 1.353 -1.305 -2.265 1.00 70.23 H new ATOM 0 HA ILE A 51 -0.547 -2.284 -4.267 1.00 75.25 H new ATOM 0 HB ILE A 51 0.078 0.599 -3.487 1.00 11.21 H new ATOM 0 HG12 ILE A 51 -2.371 -1.167 -3.148 1.00 50.30 H new ATOM 0 HG13 ILE A 51 -1.366 -0.512 -1.870 1.00 50.30 H new ATOM 0 HG21 ILE A 51 -1.649 1.230 -5.090 1.00 5.01 H new ATOM 0 HG22 ILE A 51 -0.279 0.408 -5.875 1.00 5.01 H new ATOM 0 HG23 ILE A 51 -1.801 -0.470 -5.594 1.00 5.01 H new ATOM 0 HD11 ILE A 51 -3.458 0.731 -2.064 1.00 44.03 H new ATOM 0 HD12 ILE A 51 -2.072 1.773 -2.467 1.00 44.03 H new ATOM 0 HD13 ILE A 51 -3.092 1.108 -3.765 1.00 44.03 H new ATOM 840 N ASP A 52 0.889 -1.834 -6.161 1.00 2.32 N ATOM 841 CA ASP A 52 1.750 -1.826 -7.313 1.00 53.41 C ATOM 842 C ASP A 52 1.897 -0.399 -7.846 1.00 35.13 C ATOM 843 O ASP A 52 0.898 0.300 -8.059 1.00 43.22 O ATOM 844 CB ASP A 52 1.133 -2.723 -8.372 1.00 21.40 C ATOM 845 CG ASP A 52 1.944 -2.817 -9.634 1.00 40.13 C ATOM 846 OD1 ASP A 52 1.788 -1.959 -10.516 1.00 5.45 O ATOM 847 OD2 ASP A 52 2.738 -3.768 -9.769 1.00 33.33 O ATOM 0 H ASP A 52 -0.048 -2.181 -6.365 1.00 2.32 H new ATOM 0 HA ASP A 52 2.741 -2.193 -7.046 1.00 53.41 H new ATOM 0 HB2 ASP A 52 1.005 -3.723 -7.958 1.00 21.40 H new ATOM 0 HB3 ASP A 52 0.139 -2.350 -8.617 1.00 21.40 H new ATOM 852 N PRO A 53 3.137 0.052 -8.067 1.00 11.42 N ATOM 853 CA PRO A 53 3.417 1.416 -8.523 1.00 34.24 C ATOM 854 C PRO A 53 2.929 1.736 -9.951 1.00 54.13 C ATOM 855 O PRO A 53 2.888 2.900 -10.341 1.00 14.24 O ATOM 856 CB PRO A 53 4.944 1.531 -8.436 1.00 13.24 C ATOM 857 CG PRO A 53 5.448 0.128 -8.463 1.00 24.41 C ATOM 858 CD PRO A 53 4.374 -0.730 -7.859 1.00 75.04 C ATOM 0 HA PRO A 53 2.877 2.134 -7.906 1.00 34.24 H new ATOM 0 HB2 PRO A 53 5.343 2.108 -9.270 1.00 13.24 H new ATOM 0 HB3 PRO A 53 5.248 2.040 -7.522 1.00 13.24 H new ATOM 0 HG2 PRO A 53 5.665 -0.185 -9.484 1.00 24.41 H new ATOM 0 HG3 PRO A 53 6.376 0.040 -7.899 1.00 24.41 H new ATOM 0 HD2 PRO A 53 4.318 -1.703 -8.347 1.00 75.04 H new ATOM 0 HD3 PRO A 53 4.557 -0.914 -6.800 1.00 75.04 H new ATOM 866 N LYS A 54 2.547 0.723 -10.727 1.00 62.42 N ATOM 867 CA LYS A 54 2.103 0.954 -12.086 1.00 64.51 C ATOM 868 C LYS A 54 0.588 1.190 -12.194 1.00 21.10 C ATOM 869 O LYS A 54 0.053 1.320 -13.317 1.00 44.05 O ATOM 870 CB LYS A 54 2.562 -0.155 -13.068 1.00 13.21 C ATOM 871 CG LYS A 54 4.079 -0.218 -13.350 1.00 13.31 C ATOM 872 CD LYS A 54 4.929 -0.693 -12.170 1.00 1.21 C ATOM 873 CE LYS A 54 4.628 -2.140 -11.775 1.00 64.21 C ATOM 874 NZ LYS A 54 4.866 -3.100 -12.883 1.00 51.25 N ATOM 0 H LYS A 54 2.538 -0.254 -10.435 1.00 62.42 H new ATOM 0 HA LYS A 54 2.594 1.879 -12.387 1.00 64.51 H new ATOM 0 HB2 LYS A 54 2.245 -1.119 -12.671 1.00 13.21 H new ATOM 0 HB3 LYS A 54 2.041 -0.014 -14.015 1.00 13.21 H new ATOM 0 HG2 LYS A 54 4.250 -0.885 -14.195 1.00 13.31 H new ATOM 0 HG3 LYS A 54 4.420 0.772 -13.651 1.00 13.31 H new ATOM 0 HD2 LYS A 54 5.984 -0.602 -12.427 1.00 1.21 H new ATOM 0 HD3 LYS A 54 4.752 -0.042 -11.314 1.00 1.21 H new ATOM 0 HE2 LYS A 54 5.248 -2.416 -10.922 1.00 64.21 H new ATOM 0 HE3 LYS A 54 3.590 -2.215 -11.452 1.00 64.21 H new ATOM 0 HZ1 LYS A 54 4.829 -4.072 -12.514 1.00 51.25 H new ATOM 0 HZ2 LYS A 54 4.134 -2.978 -13.612 1.00 51.25 H new ATOM 0 HZ3 LYS A 54 5.802 -2.924 -13.300 1.00 51.25 H new ATOM 888 N LEU A 55 -0.113 1.257 -11.058 1.00 62.13 N ATOM 889 CA LEU A 55 -1.523 1.551 -11.087 1.00 4.20 C ATOM 890 C LEU A 55 -1.775 2.958 -11.600 1.00 23.54 C ATOM 891 O LEU A 55 -1.016 3.891 -11.310 1.00 53.12 O ATOM 892 CB LEU A 55 -2.175 1.348 -9.732 1.00 32.30 C ATOM 893 CG LEU A 55 -2.385 -0.090 -9.247 1.00 30.11 C ATOM 894 CD1 LEU A 55 -3.092 -0.085 -7.914 1.00 24.22 C ATOM 895 CD2 LEU A 55 -3.203 -0.888 -10.241 1.00 33.15 C ATOM 0 H LEU A 55 0.278 1.112 -10.127 1.00 62.13 H new ATOM 0 HA LEU A 55 -1.983 0.844 -11.778 1.00 4.20 H new ATOM 0 HB2 LEU A 55 -1.570 1.867 -8.988 1.00 32.30 H new ATOM 0 HB3 LEU A 55 -3.147 1.840 -9.751 1.00 32.30 H new ATOM 0 HG LEU A 55 -1.405 -0.557 -9.146 1.00 30.11 H new ATOM 0 HD11 LEU A 55 -3.238 -1.111 -7.576 1.00 24.22 H new ATOM 0 HD12 LEU A 55 -2.489 0.456 -7.184 1.00 24.22 H new ATOM 0 HD13 LEU A 55 -4.061 0.404 -8.018 1.00 24.22 H new ATOM 0 HD21 LEU A 55 -3.336 -1.904 -9.870 1.00 33.15 H new ATOM 0 HD22 LEU A 55 -4.178 -0.418 -10.370 1.00 33.15 H new ATOM 0 HD23 LEU A 55 -2.684 -0.916 -11.199 1.00 33.15 H new ATOM 907 N LYS A 56 -2.846 3.108 -12.333 1.00 73.12 N ATOM 908 CA LYS A 56 -3.170 4.354 -12.992 1.00 42.14 C ATOM 909 C LYS A 56 -3.610 5.418 -12.003 1.00 4.20 C ATOM 910 O LYS A 56 -3.195 6.570 -12.112 1.00 13.01 O ATOM 911 CB LYS A 56 -4.212 4.132 -14.089 1.00 70.31 C ATOM 912 CG LYS A 56 -3.769 3.099 -15.123 1.00 22.22 C ATOM 913 CD LYS A 56 -4.772 2.927 -16.254 1.00 73.52 C ATOM 914 CE LYS A 56 -4.922 4.201 -17.069 1.00 63.11 C ATOM 915 NZ LYS A 56 -5.837 4.021 -18.214 1.00 11.53 N ATOM 0 H LYS A 56 -3.526 2.365 -12.493 1.00 73.12 H new ATOM 0 HA LYS A 56 -2.262 4.726 -13.466 1.00 42.14 H new ATOM 0 HB2 LYS A 56 -5.148 3.807 -13.635 1.00 70.31 H new ATOM 0 HB3 LYS A 56 -4.413 5.079 -14.590 1.00 70.31 H new ATOM 0 HG2 LYS A 56 -2.807 3.398 -15.539 1.00 22.22 H new ATOM 0 HG3 LYS A 56 -3.618 2.139 -14.629 1.00 22.22 H new ATOM 0 HD2 LYS A 56 -4.451 2.114 -16.905 1.00 73.52 H new ATOM 0 HD3 LYS A 56 -5.740 2.642 -15.842 1.00 73.52 H new ATOM 0 HE2 LYS A 56 -5.296 4.999 -16.428 1.00 63.11 H new ATOM 0 HE3 LYS A 56 -3.944 4.516 -17.433 1.00 63.11 H new ATOM 0 HZ1 LYS A 56 -5.911 4.913 -18.743 1.00 11.53 H new ATOM 0 HZ2 LYS A 56 -5.468 3.277 -18.840 1.00 11.53 H new ATOM 0 HZ3 LYS A 56 -6.778 3.746 -17.867 1.00 11.53 H new ATOM 929 N TRP A 57 -4.415 5.039 -11.008 1.00 54.33 N ATOM 930 CA TRP A 57 -4.822 6.023 -10.003 1.00 35.23 C ATOM 931 C TRP A 57 -3.635 6.333 -9.091 1.00 42.44 C ATOM 932 O TRP A 57 -3.588 7.366 -8.416 1.00 52.44 O ATOM 933 CB TRP A 57 -6.069 5.591 -9.198 1.00 34.22 C ATOM 934 CG TRP A 57 -5.893 4.422 -8.275 1.00 22.44 C ATOM 935 CD1 TRP A 57 -6.101 3.109 -8.554 1.00 54.32 C ATOM 936 CD2 TRP A 57 -5.501 4.479 -6.899 1.00 74.12 C ATOM 937 NE1 TRP A 57 -5.855 2.351 -7.445 1.00 4.14 N ATOM 938 CE2 TRP A 57 -5.485 3.168 -6.415 1.00 12.54 C ATOM 939 CE3 TRP A 57 -5.158 5.519 -6.035 1.00 13.34 C ATOM 940 CZ2 TRP A 57 -5.142 2.863 -5.106 1.00 60.05 C ATOM 941 CZ3 TRP A 57 -4.819 5.217 -4.737 1.00 24.40 C ATOM 942 CH2 TRP A 57 -4.812 3.898 -4.286 1.00 23.31 C ATOM 0 H TRP A 57 -4.785 4.098 -10.878 1.00 54.33 H new ATOM 0 HA TRP A 57 -5.123 6.931 -10.526 1.00 35.23 H new ATOM 0 HB2 TRP A 57 -6.408 6.443 -8.609 1.00 34.22 H new ATOM 0 HB3 TRP A 57 -6.866 5.353 -9.903 1.00 34.22 H new ATOM 0 HD1 TRP A 57 -6.415 2.721 -9.512 1.00 54.32 H new ATOM 0 HE1 TRP A 57 -5.935 1.335 -7.394 1.00 4.14 H new ATOM 0 HE3 TRP A 57 -5.159 6.543 -6.379 1.00 13.34 H new ATOM 0 HZ2 TRP A 57 -5.137 1.843 -4.751 1.00 60.05 H new ATOM 0 HZ3 TRP A 57 -4.554 6.013 -4.057 1.00 24.40 H new ATOM 0 HH2 TRP A 57 -4.538 3.692 -3.262 1.00 23.31 H new ATOM 953 N ILE A 58 -2.673 5.426 -9.096 1.00 32.41 N ATOM 954 CA ILE A 58 -1.436 5.620 -8.396 1.00 31.13 C ATOM 955 C ILE A 58 -0.601 6.652 -9.126 1.00 21.44 C ATOM 956 O ILE A 58 0.004 7.497 -8.505 1.00 13.42 O ATOM 957 CB ILE A 58 -0.664 4.282 -8.192 1.00 61.42 C ATOM 958 CG1 ILE A 58 -1.360 3.403 -7.135 1.00 13.20 C ATOM 959 CG2 ILE A 58 0.803 4.496 -7.862 1.00 11.22 C ATOM 960 CD1 ILE A 58 -1.436 4.035 -5.757 1.00 72.22 C ATOM 0 H ILE A 58 -2.738 4.536 -9.590 1.00 32.41 H new ATOM 0 HA ILE A 58 -1.656 5.993 -7.396 1.00 31.13 H new ATOM 0 HB ILE A 58 -0.687 3.753 -9.145 1.00 61.42 H new ATOM 0 HG12 ILE A 58 -2.370 3.176 -7.475 1.00 13.20 H new ATOM 0 HG13 ILE A 58 -0.828 2.455 -7.059 1.00 13.20 H new ATOM 0 HG21 ILE A 58 1.291 3.530 -7.731 1.00 11.22 H new ATOM 0 HG22 ILE A 58 1.284 5.038 -8.677 1.00 11.22 H new ATOM 0 HG23 ILE A 58 0.888 5.074 -6.942 1.00 11.22 H new ATOM 0 HD11 ILE A 58 -1.940 3.353 -5.071 1.00 72.22 H new ATOM 0 HD12 ILE A 58 -0.429 4.237 -5.393 1.00 72.22 H new ATOM 0 HD13 ILE A 58 -1.995 4.969 -5.815 1.00 72.22 H new ATOM 972 N GLN A 59 -0.605 6.603 -10.450 1.00 4.43 N ATOM 973 CA GLN A 59 0.087 7.615 -11.238 1.00 32.21 C ATOM 974 C GLN A 59 -0.490 8.990 -10.921 1.00 63.43 C ATOM 975 O GLN A 59 0.243 9.944 -10.734 1.00 20.32 O ATOM 976 CB GLN A 59 -0.008 7.322 -12.741 1.00 10.44 C ATOM 977 CG GLN A 59 0.650 6.014 -13.169 1.00 70.25 C ATOM 978 CD GLN A 59 2.124 5.964 -12.813 1.00 11.12 C ATOM 979 OE1 GLN A 59 2.975 6.385 -13.587 1.00 41.44 O ATOM 980 NE2 GLN A 59 2.439 5.429 -11.664 1.00 31.01 N ATOM 0 H GLN A 59 -1.074 5.882 -10.998 1.00 4.43 H new ATOM 0 HA GLN A 59 1.144 7.596 -10.971 1.00 32.21 H new ATOM 0 HB2 GLN A 59 -1.059 7.297 -13.029 1.00 10.44 H new ATOM 0 HB3 GLN A 59 0.453 8.143 -13.289 1.00 10.44 H new ATOM 0 HG2 GLN A 59 0.136 5.179 -12.693 1.00 70.25 H new ATOM 0 HG3 GLN A 59 0.535 5.888 -14.245 1.00 70.25 H new ATOM 0 HE21 GLN A 59 1.706 5.088 -11.042 1.00 31.01 H new ATOM 0 HE22 GLN A 59 3.418 5.352 -11.388 1.00 31.01 H new ATOM 989 N GLU A 60 -1.816 9.048 -10.824 1.00 72.43 N ATOM 990 CA GLU A 60 -2.539 10.234 -10.453 1.00 62.12 C ATOM 991 C GLU A 60 -2.089 10.676 -9.034 1.00 62.24 C ATOM 992 O GLU A 60 -1.864 11.873 -8.769 1.00 64.24 O ATOM 993 CB GLU A 60 -4.033 9.858 -10.507 1.00 22.04 C ATOM 994 CG GLU A 60 -5.045 10.977 -10.388 1.00 22.43 C ATOM 995 CD GLU A 60 -5.106 11.642 -9.036 1.00 72.51 C ATOM 996 OE1 GLU A 60 -5.534 10.990 -8.060 1.00 71.02 O ATOM 997 OE2 GLU A 60 -4.779 12.844 -8.928 1.00 14.11 O ATOM 0 H GLU A 60 -2.420 8.247 -11.008 1.00 72.43 H new ATOM 0 HA GLU A 60 -2.350 11.076 -11.119 1.00 62.12 H new ATOM 0 HB2 GLU A 60 -4.215 9.340 -11.449 1.00 22.04 H new ATOM 0 HB3 GLU A 60 -4.228 9.143 -9.708 1.00 22.04 H new ATOM 0 HG2 GLU A 60 -4.817 11.734 -11.138 1.00 22.43 H new ATOM 0 HG3 GLU A 60 -6.032 10.580 -10.626 1.00 22.43 H new ATOM 1004 N TYR A 61 -1.934 9.697 -8.137 1.00 12.05 N ATOM 1005 CA TYR A 61 -1.464 9.965 -6.789 1.00 41.03 C ATOM 1006 C TYR A 61 -0.059 10.565 -6.812 1.00 30.22 C ATOM 1007 O TYR A 61 0.192 11.566 -6.167 1.00 23.13 O ATOM 1008 CB TYR A 61 -1.496 8.705 -5.903 1.00 2.01 C ATOM 1009 CG TYR A 61 -1.009 8.979 -4.497 1.00 11.12 C ATOM 1010 CD1 TYR A 61 -1.841 9.567 -3.555 1.00 2.22 C ATOM 1011 CD2 TYR A 61 0.291 8.675 -4.125 1.00 21.52 C ATOM 1012 CE1 TYR A 61 -1.384 9.844 -2.284 1.00 63.01 C ATOM 1013 CE2 TYR A 61 0.748 8.945 -2.861 1.00 13.44 C ATOM 1014 CZ TYR A 61 -0.087 9.531 -1.947 1.00 24.12 C ATOM 1015 OH TYR A 61 0.382 9.809 -0.688 1.00 70.32 O ATOM 0 H TYR A 61 -2.129 8.714 -8.327 1.00 12.05 H new ATOM 0 HA TYR A 61 -2.149 10.691 -6.351 1.00 41.03 H new ATOM 0 HB2 TYR A 61 -2.514 8.317 -5.863 1.00 2.01 H new ATOM 0 HB3 TYR A 61 -0.877 7.930 -6.355 1.00 2.01 H new ATOM 0 HD1 TYR A 61 -2.859 9.811 -3.821 1.00 2.22 H new ATOM 0 HD2 TYR A 61 0.955 8.218 -4.843 1.00 21.52 H new ATOM 0 HE1 TYR A 61 -2.039 10.303 -1.558 1.00 63.01 H new ATOM 0 HE2 TYR A 61 1.763 8.697 -2.587 1.00 13.44 H new ATOM 0 HH TYR A 61 1.317 9.523 -0.617 1.00 70.32 H new ATOM 1025 N LEU A 62 0.844 9.947 -7.557 1.00 45.04 N ATOM 1026 CA LEU A 62 2.210 10.455 -7.700 1.00 11.02 C ATOM 1027 C LEU A 62 2.227 11.856 -8.293 1.00 1.32 C ATOM 1028 O LEU A 62 3.081 12.686 -7.936 1.00 43.11 O ATOM 1029 CB LEU A 62 3.110 9.495 -8.502 1.00 13.02 C ATOM 1030 CG LEU A 62 3.694 8.272 -7.744 1.00 71.44 C ATOM 1031 CD1 LEU A 62 2.642 7.396 -7.132 1.00 74.13 C ATOM 1032 CD2 LEU A 62 4.569 7.471 -8.661 1.00 22.33 C ATOM 0 H LEU A 62 0.660 9.089 -8.076 1.00 45.04 H new ATOM 0 HA LEU A 62 2.628 10.516 -6.695 1.00 11.02 H new ATOM 0 HB2 LEU A 62 2.536 9.124 -9.351 1.00 13.02 H new ATOM 0 HB3 LEU A 62 3.942 10.071 -8.907 1.00 13.02 H new ATOM 0 HG LEU A 62 4.284 8.667 -6.917 1.00 71.44 H new ATOM 0 HD11 LEU A 62 3.118 6.561 -6.618 1.00 74.13 H new ATOM 0 HD12 LEU A 62 2.056 7.975 -6.418 1.00 74.13 H new ATOM 0 HD13 LEU A 62 1.986 7.014 -7.914 1.00 74.13 H new ATOM 0 HD21 LEU A 62 4.975 6.615 -8.121 1.00 22.33 H new ATOM 0 HD22 LEU A 62 3.982 7.120 -9.510 1.00 22.33 H new ATOM 0 HD23 LEU A 62 5.388 8.095 -9.020 1.00 22.33 H new ATOM 1044 N GLU A 63 1.280 12.127 -9.183 1.00 21.31 N ATOM 1045 CA GLU A 63 1.118 13.443 -9.756 1.00 35.14 C ATOM 1046 C GLU A 63 0.785 14.470 -8.696 1.00 44.24 C ATOM 1047 O GLU A 63 1.425 15.504 -8.627 1.00 10.25 O ATOM 1048 CB GLU A 63 0.085 13.457 -10.881 1.00 64.33 C ATOM 1049 CG GLU A 63 0.521 12.683 -12.110 1.00 71.43 C ATOM 1050 CD GLU A 63 1.787 13.243 -12.697 1.00 52.43 C ATOM 1051 OE1 GLU A 63 2.884 12.806 -12.302 1.00 24.24 O ATOM 1052 OE2 GLU A 63 1.708 14.150 -13.544 1.00 41.25 O ATOM 0 H GLU A 63 0.608 11.438 -9.522 1.00 21.31 H new ATOM 0 HA GLU A 63 2.077 13.716 -10.197 1.00 35.14 H new ATOM 0 HB2 GLU A 63 -0.851 13.038 -10.510 1.00 64.33 H new ATOM 0 HB3 GLU A 63 -0.118 14.490 -11.164 1.00 64.33 H new ATOM 0 HG2 GLU A 63 0.673 11.636 -11.846 1.00 71.43 H new ATOM 0 HG3 GLU A 63 -0.271 12.711 -12.858 1.00 71.43 H new ATOM 1059 N LYS A 64 -0.197 14.188 -7.844 1.00 21.52 N ATOM 1060 CA LYS A 64 -0.514 15.131 -6.781 1.00 11.01 C ATOM 1061 C LYS A 64 0.568 15.161 -5.696 1.00 14.41 C ATOM 1062 O LYS A 64 0.929 16.235 -5.192 1.00 62.21 O ATOM 1063 CB LYS A 64 -1.891 14.916 -6.157 1.00 61.14 C ATOM 1064 CG LYS A 64 -2.119 13.568 -5.533 1.00 51.32 C ATOM 1065 CD LYS A 64 -3.278 13.636 -4.576 1.00 62.21 C ATOM 1066 CE LYS A 64 -4.599 14.026 -5.234 1.00 12.44 C ATOM 1067 NZ LYS A 64 -5.072 13.042 -6.224 1.00 73.52 N ATOM 0 H LYS A 64 -0.769 13.344 -7.866 1.00 21.52 H new ATOM 0 HA LYS A 64 -0.542 16.105 -7.270 1.00 11.01 H new ATOM 0 HB2 LYS A 64 -2.048 15.680 -5.396 1.00 61.14 H new ATOM 0 HB3 LYS A 64 -2.647 15.073 -6.926 1.00 61.14 H new ATOM 0 HG2 LYS A 64 -2.319 12.828 -6.308 1.00 51.32 H new ATOM 0 HG3 LYS A 64 -1.221 13.244 -5.007 1.00 51.32 H new ATOM 0 HD2 LYS A 64 -3.396 12.666 -4.093 1.00 62.21 H new ATOM 0 HD3 LYS A 64 -3.047 14.356 -3.791 1.00 62.21 H new ATOM 0 HE2 LYS A 64 -5.359 14.148 -4.462 1.00 12.44 H new ATOM 0 HE3 LYS A 64 -4.482 14.994 -5.722 1.00 12.44 H new ATOM 0 HZ1 LYS A 64 -6.111 12.994 -6.197 1.00 73.52 H new ATOM 0 HZ2 LYS A 64 -4.763 13.330 -7.174 1.00 73.52 H new ATOM 0 HZ3 LYS A 64 -4.676 12.107 -6.000 1.00 73.52 H new ATOM 1081 N ALA A 65 1.100 13.995 -5.361 1.00 53.01 N ATOM 1082 CA ALA A 65 2.124 13.874 -4.328 1.00 52.45 C ATOM 1083 C ALA A 65 3.345 14.718 -4.656 1.00 13.10 C ATOM 1084 O ALA A 65 3.936 15.352 -3.770 1.00 63.03 O ATOM 1085 CB ALA A 65 2.520 12.419 -4.124 1.00 32.35 C ATOM 0 H ALA A 65 0.838 13.109 -5.793 1.00 53.01 H new ATOM 0 HA ALA A 65 1.697 14.249 -3.398 1.00 52.45 H new ATOM 0 HB1 ALA A 65 3.284 12.355 -3.349 1.00 32.35 H new ATOM 0 HB2 ALA A 65 1.646 11.843 -3.820 1.00 32.35 H new ATOM 0 HB3 ALA A 65 2.914 12.015 -5.057 1.00 32.35 H new ATOM 1091 N LEU A 66 3.726 14.738 -5.912 1.00 50.42 N ATOM 1092 CA LEU A 66 4.854 15.532 -6.311 1.00 25.20 C ATOM 1093 C LEU A 66 4.439 16.938 -6.730 1.00 2.11 C ATOM 1094 O LEU A 66 5.105 17.906 -6.376 1.00 12.32 O ATOM 1095 CB LEU A 66 5.661 14.852 -7.424 1.00 42.52 C ATOM 1096 CG LEU A 66 6.265 13.479 -7.090 1.00 5.21 C ATOM 1097 CD1 LEU A 66 7.068 12.956 -8.260 1.00 24.31 C ATOM 1098 CD2 LEU A 66 7.134 13.552 -5.844 1.00 53.41 C ATOM 0 H LEU A 66 3.274 14.218 -6.664 1.00 50.42 H new ATOM 0 HA LEU A 66 5.498 15.622 -5.436 1.00 25.20 H new ATOM 0 HB2 LEU A 66 5.014 14.738 -8.294 1.00 42.52 H new ATOM 0 HB3 LEU A 66 6.472 15.520 -7.715 1.00 42.52 H new ATOM 0 HG LEU A 66 5.444 12.790 -6.891 1.00 5.21 H new ATOM 0 HD11 LEU A 66 7.489 11.983 -8.007 1.00 24.31 H new ATOM 0 HD12 LEU A 66 6.420 12.855 -9.130 1.00 24.31 H new ATOM 0 HD13 LEU A 66 7.875 13.652 -8.487 1.00 24.31 H new ATOM 0 HD21 LEU A 66 7.548 12.567 -5.631 1.00 53.41 H new ATOM 0 HD22 LEU A 66 7.947 14.260 -6.008 1.00 53.41 H new ATOM 0 HD23 LEU A 66 6.531 13.882 -4.998 1.00 53.41 H new